2-[2-({pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid

• ChemBase编号: 349177
• 分子式: C17H13N7O2
• 平均质量: 347.33082
• 单一同位素质量: 347.11307269
• SMILES: c12n(ncc1CNc1nc(c3cc(C(=O)O)ccn3)ccn1)cccn2
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCc1cnn2c1nccc2
• InChI: InChI=1S/C17H13N7O2/c25-16(26)11-2-5-18-14(8-11)13-3-6-20-17(23-13)21-9-12-10-22-24-7-1-4-19-15(12)24/h1-8,10H,9H2,(H,25,26)(H,20,21,23)
• InChIKey: RHPJTQAWQKBFES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid
• IUPAC传统名: 2-[2-({pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid
• 别名: 2-{2-[(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)amino]pyrimidin-4-yl}isonicotinic acid

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.6698635
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.44320846
• LogD (pH = 7.4): -1.882708
• Log P: 1.1175942
• 摩尔折射率: 104.6818 cm^3
• 极化性: 35.572563 Å^3
• 极化表面积: 118.19 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 2
• Log P: 0.5
• LOG S: -2.16
• 极化表面积: 118.19 Å^2